2-[bromo(phenyl)methyl]oxirane

C9H9BrO — CID 10910866

IUPAC2-[bromo(phenyl)methyl]oxirane
SMILESBrC(c1ccccc1)C1CO1
InChIInChI=1S/C9H9BrO/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyBUKROXWCJIXKMO-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.52
Rot. Bonds2

About 2-[bromo(phenyl)methyl]oxirane

2-[bromo(phenyl)methyl]oxirane (PubChem CID 10910866) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-[bromo(phenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[bromo(phenyl)methyl]oxirane
PubChem CID10910866
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-[bromo(phenyl)methyl]oxirane
SMILESBrC(c1ccccc1)C1CO1
InChIInChI=1S/C9H9BrO/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyBUKROXWCJIXKMO-UHFFFAOYSA-N
XLogP2.52
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo(phenyl)methyl]oxirane?
The IUPAC name of 2-[bromo(phenyl)methyl]oxirane (CID 10910866) is 2-[bromo(phenyl)methyl]oxirane.
What is the SMILES notation for 2-[bromo(phenyl)methyl]oxirane?
The canonical SMILES for 2-[bromo(phenyl)methyl]oxirane is BrC(c1ccccc1)C1CO1.
What is the InChIKey of 2-[bromo(phenyl)methyl]oxirane?
The InChIKey is BUKROXWCJIXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2.
What are the key properties of 2-[bromo(phenyl)methyl]oxirane?
2-[bromo(phenyl)methyl]oxirane has a molecular weight of 213.07 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(phenyl)methyl]oxirane is sourced from PubChem (CID 10910866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).